GENERAL INFO

Title: fenquinotrione_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377629
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClN2O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1794.87579064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7457 -2.4085 1.9467 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4639 -167.7122 -181.6464 29.6798 -24.3646 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -1794.87579064 Eh
Zero-point correction 0.351541 Eh
Thermal correction to Energy 0.376929 Eh
Thermal correction to Enthalpy 0.377873 Eh
Thermal correction to Gibbs Free Energy 0.293239 Eh
Sum of electronic and zero-point Energies -1794.524250 Eh
Sum of electronic and thermal Energies -1794.498861 Eh
Sum of electronic and thermal Enthalpies -1794.497917 Eh
Sum of electronic and thermal Free Energies -1794.582552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7457 -2.4085 1.9467 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4639 -167.7122 -181.6464 29.6798 -24.3646 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -1794.87579064 Eh

Energy Value Units
HF -1794.8757906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7457 -2.4085 1.9467 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4639 -167.7122 -181.6464 29.6798 -24.3646 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -1794.87579064 Eh

Energy Value Units
HF -1794.8757906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7457 -2.4085 1.9467 4.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4639 -167.7122 -181.6464 29.6798 -24.3646 0.2545

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1794.97183369 Eh

Energy Value Units
HF -1794.9718337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6637 -2.5116 1.9616 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0088 -167.2912 -181.1135 29.2707 -23.3864 0.0498

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